Structure of PDB 5toa Chain B Binding Site BS01

Receptor Information
>5toa Chain B (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMI
SWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL
VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSM
YPSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHAS
NKGMEHLLNMKCKNVVPVYDLLLEMLNAHVLR
Ligand information
Ligand IDEST
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
FormulaC18 H24 O2
NameESTRADIOL
ChEMBLCHEMBL135
DrugBankDB00783
ZINCZINC000013520815
PDB chain5toa Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5toa An alternative conformation of ER beta bound to estradiol reveals H12 in a stable antagonist position.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E305 M336 F356 G472 H475 L476
Binding residue
(residue number reindexed from 1)		E45 M76 F96 G203 H206 L207
Annotation score4
Binding affinityBindingDB: IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:5toa, PDBe:5toa, PDBj:5toa
PDBsum5toa
PubMed28615710
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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